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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2021 | /solvent H3O+_n=1 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -76.6705201505; Eh | |||
 | 30-Jun-2021 | /solvent H2O_n=3 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -229.220885201; Eh | |||
 | 30-Jun-2021 | /solvent H3O+_n=2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -153.126703366; Eh | |||
 | 30-Jun-2021 | /solvent H2O_n=2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -152.803167100; Eh | |||
 | 30-Jun-2021 | /solvent H3O+_n=10 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -764.510175488; Eh | |||
 | 30-Jun-2021 | /solvent H2O_n=10 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -764.139757805; Eh | |||
 | 30-Jun-2021 | /solvent H3O+_n=6 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G(D,P) 6-31+G(D) GEN | -458.830339007; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_1_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3510.82541863; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_2_H2 | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3970.88180575; Eh | |||
 | 30-Jun-2021 | /initial_complexes Complex_2_H | Ortuño Maqueda, Manuel Angel | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3970.46102595; Eh |
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